4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine

C27H34N6OS — CID 143307256

IUPAC4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine
SMILES[H]/N=S1\CCCCNc2nc(ncc2-c2ccc(CCCN3CCOCC3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H34N6OS/c28-35-18-2-1-12-29-26-25(20-30-27(32-26)31-23-6-3-7-24(35)19-23)22-10-8-21(9-11-22)5-4-13-33-14-16-34-17-15-33/h3,6-11,19-20,28H,1-2,4-5,12-18H2,(H2,29,30,31,32)
InChIKeyIIDBMGCUNNGLPE-UHFFFAOYSA-N
MW490.68 g/mol
LogP5.10
Rot. Bonds5

About 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine

4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine (PubChem CID 143307256) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine
PubChem CID143307256
Molecular FormulaC27H34N6OS
Molecular Weight490.68 g/mol
Exact Mass490.25
IUPAC Name4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine
SMILES[H]/N=S1\CCCCNc2nc(ncc2-c2ccc(CCCN3CCOCC3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H34N6OS/c28-35-18-2-1-12-29-26-25(20-30-27(32-26)31-23-6-3-7-24(35)19-23)22-10-8-21(9-11-22)5-4-13-33-14-16-34-17-15-33/h3,6-11,19-20,28H,1-2,4-5,12-18H2,(H2,29,30,31,32)
InChIKeyIIDBMGCUNNGLPE-UHFFFAOYSA-N
XLogP5.10
TPSA86.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine with MolForge

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Related Compounds

ethane;13-imino-6-(4-methoxyphenyl)-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene;prop-1-ene
CID 143307277
13-imino-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 58751984
6-[4-(methoxymethyl)phenyl]-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11690715
6-(4-ethoxyphenyl)-13-imino-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13-oxide
CID 11992338
4-[3-[4-(1,3-benzodioxol-5-yl)phenyl]propyl]morpholine
CID 170870679
4-[3-[4-(2-chlorophenyl)phenyl]propyl]morpholine
CID 170869885
4-(3-quinoxalin-6-ylpropyl)morpholine
CID 170869858
[4-[5-(3-morpholin-4-ylpropyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]methanamine;hydrochloride
CID 173037998
4-[3-(3-pyridin-2-ylphenyl)propyl]morpholine
CID 170869904
4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]phenyl]propyl]morpholine
CID 170870105
4-[3-[3,5-bis(3-morpholin-4-ylpropyl)phenyl]propyl]morpholine
CID 170870147
4-[3-(3H-benzimidazol-5-yl)propyl]morpholine
CID 170870089

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine?
The IUPAC name of 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine (CID 143307256) is 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine.
What is the SMILES notation for 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine?
The canonical SMILES for 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine is [H]/N=S1\CCCCNc2nc(ncc2-c2ccc(CCCN3CCOCC3)cc2)Nc2cccc1c2.
What is the InChIKey of 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine?
The InChIKey is IIDBMGCUNNGLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6OS/c28-35-18-2-1-12-29-26-25(20-30-27(32-26)31-23-6-3-7-24(35)19-23)22-10-8-21(9-11-22)5-4-13-33-14-16-34-17-15-33/h3,6-11,19-20,28H,1-2,4-5,12-18H2,(H2,29,30,31,32).
What are the key properties of 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine?
4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine has a molecular weight of 490.68 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(13-imino-13λ4-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propyl]morpholine is sourced from PubChem (CID 143307256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).